GENERAL INFO

Title: 000077043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -616.295964329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5533 -0.6826 2.8710 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2039 -80.0757 -94.1156 -4.1396 8.8272 1.3810

JOB |

Energies

Energy Value Units
SCF Done: -616.295955253 Eh
Zero-point correction 0.236993 Eh
Thermal correction to Energy 0.250443 Eh
Thermal correction to Enthalpy 0.251387 Eh
Thermal correction to Gibbs Free Energy 0.195162 Eh
Sum of electronic and zero-point Energies -616.058963 Eh
Sum of electronic and thermal Energies -616.045513 Eh
Sum of electronic and thermal Enthalpies -616.044568 Eh
Sum of electronic and thermal Free Energies -616.100793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5699 0.6440 2.8767 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3612 -79.5700 -94.3694 -3.6772 -8.4151 -0.7955

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